GENERAL INFO

Title: 000154054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1116.27137426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7218 3.5178 1.3370 6.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4981 -122.5629 -120.8662 -16.5330 -14.4205 1.3673

JOB |

Energies

Energy Value Units
SCF Done: -1116.27143766 Eh
Zero-point correction 0.246714 Eh
Thermal correction to Energy 0.266375 Eh
Thermal correction to Enthalpy 0.267319 Eh
Thermal correction to Gibbs Free Energy 0.197468 Eh
Sum of electronic and zero-point Energies -1116.024724 Eh
Sum of electronic and thermal Energies -1116.005063 Eh
Sum of electronic and thermal Enthalpies -1116.004118 Eh
Sum of electronic and thermal Free Energies -1116.073969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7907 -3.2956 1.5831 6.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9953 -118.0752 -125.5734 18.1380 -10.2183 2.2775

Report data Creative Commons License
This HTML file Creative Commons License